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All results from a given calculation for FCN (Cyanogen fluoride)

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-192.147251
Energy at 298.15K-192.147010
HF Energy-191.693585
Nuclear repulsion energy55.035025
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2441 2289 70.72      
2 Σ 1092 1024 54.23      
3 Π 438 410 8.23      
3 Π 438 410 8.23      

Unscaled Zero Point Vibrational Energy (zpe) 2204.3 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2066.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/6-31G**
B
0.34604

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.154
F2 0.000 0.000 1.127
N3 0.000 0.000 -1.318

Atom - Atom Distances (Å)
  C1 F2 N3
C11.28111.1640
F21.28112.4451
N31.16402.4451

picture of Cyanogen fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CCD/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.602      
2 F -0.226      
3 N -0.376      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 34.022
(<r2>)1/2 5.833